2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide

C50H74ClNO13 — CID 59106551

IUPAC2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide
SMILESCC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1
InChIInChI=1S/C50H74ClNO13/c1-26-22-28(3)61-47(41(26)55)65-45-30(5)42(64-39-25-48(8,9)44(57)32(7)62-39)31(6)46(58)63-37(50(11,60)43(56)29(4)40(54)27(2)24-49(45,10)59)20-21-52-38(53)23-33-12-14-34(15-13-33)35-16-18-36(51)19-17-35/h12-19,26-32,37,39,41-45,47,55-57,59-60H,20-25H2,1-11H3,(H,52,53)/t26?,27-,28?,29+,30+,31-,32?,37-,39?,41?,42+,43-,44?,45-,47?,49-,50-/m1/s1
InChIKeyVFRNVWRYVVKZBP-CLUYIULESA-N
MW932.59 g/mol
LogP5.77
Rot. Bonds10

About 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide

2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide (PubChem CID 59106551) has the molecular formula C50H74ClNO13 and a molecular weight of 932.59 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide
PubChem CID59106551
Molecular FormulaC50H74ClNO13
Molecular Weight932.59 g/mol
Exact Mass931.48
IUPAC Name2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide
SMILESCC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1
InChIInChI=1S/C50H74ClNO13/c1-26-22-28(3)61-47(41(26)55)65-45-30(5)42(64-39-25-48(8,9)44(57)32(7)62-39)31(6)46(58)63-37(50(11,60)43(56)29(4)40(54)27(2)24-49(45,10)59)20-21-52-38(53)23-33-12-14-34(15-13-33)35-16-18-36(51)19-17-35/h12-19,26-32,37,39,41-45,47,55-57,59-60H,20-25H2,1-11H3,(H,52,53)/t26?,27-,28?,29+,30+,31-,32?,37-,39?,41?,42+,43-,44?,45-,47?,49-,50-/m1/s1
InChIKeyVFRNVWRYVVKZBP-CLUYIULESA-N
XLogP5.77
TPSA210.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.59
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide (CID 59106551) is 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide is CC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide?
The InChIKey is VFRNVWRYVVKZBP-CLUYIULESA-N. The full InChI is InChI=1S/C50H74ClNO13/c1-26-22-28(3)61-47(41(26)55)65-45-30(5)42(64-39-25-48(8,9)44(57)32(7)62-39)31(6)46(58)63-37(50(11,60)43(56)29(4)40(54)27(2)24-49(45,10)59)20-21-52-38(53)23-33-12-14-34(15-13-33)35-16-18-36(51)19-17-35/h12-19,26-32,37,39,41-45,47,55-57,59-60H,20-25H2,1-11H3,(H,52,53)/t26?,27-,28?,29+,30+,31-,32?,37-,39?,41?,42+,43-,44?,45-,47?,49-,50-/m1/s1.
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide?
2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide has a molecular weight of 932.59 g/mol, XLogP of 5.77, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]-N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]acetamide is sourced from PubChem (CID 59106551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).